N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

C22H22IN3O5 — CID 4210006

IUPACN-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C22H22IN3O5/c1-4-11-31-21-18(23)12-15(13-19(21)30-3)14-25-26-20(27)9-10-24-22(28)16-5-7-17(29-2)8-6-16/h1,5-8,12-14H,9-11H2,2-3H3,(H,24,28)(H,26,27)
InChIKeyPFPOCJSOLWVCDQ-UHFFFAOYSA-N
MW535.34 g/mol
LogP2.59
Rot. Bonds10

About N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (PubChem CID 4210006) has the molecular formula C22H22IN3O5 and a molecular weight of 535.34 g/mol. Its IUPAC name is N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
PubChem CID4210006
Molecular FormulaC22H22IN3O5
Molecular Weight535.34 g/mol
Exact Mass535.06
IUPAC NameN-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C22H22IN3O5/c1-4-11-31-21-18(23)12-15(13-19(21)30-3)14-25-26-20(27)9-10-24-22(28)16-5-7-17(29-2)8-6-16/h1,5-8,12-14H,9-11H2,2-3H3,(H,24,28)(H,26,27)
InChIKeyPFPOCJSOLWVCDQ-UHFFFAOYSA-N
XLogP2.59
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4546110
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5000295
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377346
4-methoxy-N-[3-[2-[(4-methylphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3970105

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (CID 4210006) is N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is C#CCOc1c(I)cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The InChIKey is PFPOCJSOLWVCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O5/c1-4-11-31-21-18(23)12-15(13-19(21)30-3)14-25-26-20(27)9-10-24-22(28)16-5-7-17(29-2)8-6-16/h1,5-8,12-14H,9-11H2,2-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide has a molecular weight of 535.34 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is sourced from PubChem (CID 4210006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).